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A Multivariate QSAR Study on the Anticonvulsant Activity of Acetamido-N-Benzylacetamide Derivatives. Influence of Different Molecular Descriptors
(Univ Kragujevac, 2012-01)
A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamide derivatives with anticonvulsant activity. The molecular structures of 51 compounds were optimized with the Semiempirical ...
QSAR prediction of inhibition of aldose reductase for flavonoids
(Pergamon-Elsevier Science Ltd, 2008-06)
We performed a predictive analysis based on quantitative structure–activity relationships (QSAR) of an important property of flavonoids, which is the inhibition (IC50) of aldose reductase (AR). The importance of AR inhibition ...
QSAR modeling of the interaction of flavonoids with GABA(A) receptor
(Elsevier France-editions Scientifiques Medicales Elsevier, 2008-08)
Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodiazepine site of the GABA(A) receptor complex were compiled from several publications, and enabled to perform a predictive ...
Predicción de la presión de vapor de esteres ftálicos empleados como plastificantes en función de su estructura molecular por descriptores moleculares
(Universidad Nacional Mayor de San MarcosPE, 2018)
Calcula las presiones de vapor de los ésteres ftálicos, empleados como plastificantes, tomando como base a descriptores moleculares de Función de Distribución Radial (RDF). La presión de vapor de los esteres ftálicos son ...
Quantitative Structure-Property Relationships for Predicting the Retention Indices of Fragrances on Stationary Phases of Different Polarity
(Asociación Química Argentina, 2017-11)
El objetivo de este trabajo fue el desarrollo de relaciones cuantitativas estructura–propiedad predictivas para el modelado de índices de retención (I) de fragancias, medidas en tres fases estacionarias de diferente ...
Quantitative structure-property relationship analysis for the retention index of fragrance-like compounds on a polar stationary phase
(Elsevier Science, 2015-11)
A quantitative structure-property relationship (QSPR) was developed for modeling the retention index of 1184 flavor and fragrance compounds measured using a Carbowax 20M glass capillary gas chromatography column. The 4885 ...
QSPR analysis for the retention index of flavors and fragrances on a OV-101 column
(Elsevier Science, 2015-01)
A predictive quantitative structure`property relationships (QSPR) is developed for modeling the retention index measured on the OV-101 glass capillary gas chromatography column, in a set of 1208 flavor and fragrance ...
QSAR on aryl-piperazine derivatives with activity on malaria
(Elsevier Science, 2012-01-15)
In this work we offer linear regression models on a set of aryl-piperazine derivatives that are obtained by exploring a pool containing 1497 Dragon molecular descriptors, in order to establish the best relationships linking ...